PubChemLite - Naphthso3h deriv. (C30H20O12S4)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C=C(C=C2)OS(=O)(=O)C3=CC=CC4=C3C=CC=C4S(=O)(=O)OC5=CC6=C(C=CC=C6S(=O)(=O)O)C=C5)C(=C1)S(=O)(=O)O

InChI

InChI=1S/C30H20O12S4/c31-43(32,33)27-9-1-5-19-13-15-21(17-25(19)27)41-45(37,38)29-11-3-8-24-23(29)7-4-12-30(24)46(39,40)42-22-16-14-20-6-2-10-28(26(20)18-22)44(34,35)36/h1-18H,(H,31,32,33)(H,34,35,36)

InChIKey

UJPLOPRQQCXUJY-UHFFFAOYSA-N

Compound name

7-[5-(8-sulfonaphthalen-2-yl)oxysulfonylnaphthalen-1-yl]sulfonyloxynaphthalene-1-sulfonic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	700.99104	252.2
[M+Na]+	722.97298	255.1
[M-H]-	698.97648	255.3
[M+NH4]+	718.01758	249.9
[M+K]+	738.94692	250.8
[M+H-H2O]+	682.98102	243.9
[M+HCOO]-	744.98196	247.5
[M+CH3COO]-	758.99761	258.0
[M+Na-2H]-	720.95843	272.4
[M]+	699.98321	258.2
[M]-	699.98431	258.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

700.99104

252.2

[M+Na]+

722.97298

255.1

[M-H]-

698.97648

255.3

[M+NH4]+

718.01758

249.9

[M+K]+

738.94692

250.8

[M+H-H2O]+

682.98102

243.9

[M+HCOO]-

744.98196

247.5

[M+CH3COO]-

758.99761

258.0

[M+Na-2H]-

720.95843

272.4

[M]+

699.98321

258.2

[M]-

699.98431

258.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Naphthso3h deriv.

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe